N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 509273
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(n[nH]c1CC(=O)N(Cc1c(OCC)cccc1)C1CC1)c1ccncc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)Cc1[nH]nc(n1)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H23N5O2/c1-2-28-18-6-4-3-5-16(18)14-26(17-7-8-17)20(27)13-19-23-21(25-24-19)15-9-11-22-12-10-15/h3-6,9-12,17H,2,7-8,13-14H2,1H3,(H,23,24,25)
• InChIKey: QKGNMDWAGRBXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]acetamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.090733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.791928
• LogD (pH = 7.4): 2.7160907
• Log P: 2.7941892
• 摩尔折射率: 117.6097 cm^3
• 极化性: 41.110428 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8